Dear all, I'm trying to calculate difference in total energy of two structures of TM silicate, but every time get different result. I used internal optimization "relax" and then "vc-relax", only "vc-relax" etot_conv_thr 1.0d-4, 1.0d-5, 1.0d-3 force conv threshold 1.0d-3 Cell factor 1.5, 2.0, omit cell factor I found two papers where these results differ from each other and from mine results Any help?
Thank you Maxim
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